[(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C7H11ClN2O5S — CID 151925965

IUPAC[(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2CCl)N1OS(=O)(=O)O
InChIInChI=1S/C7H11ClN2O5S/c8-3-5-1-2-6-4-9(5)7(11)10(6)15-16(12,13)14/h5-6H,1-4H2,(H,12,13,14)/t5-,6+/m0/s1
InChIKeySXTMTIRWXRQEEK-NTSWFWBYSA-N
MW270.69 g/mol
LogP0.23
Rot. Bonds3

About [(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 151925965) has the molecular formula C7H11ClN2O5S and a molecular weight of 270.69 g/mol. Its IUPAC name is [(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID151925965
Molecular FormulaC7H11ClN2O5S
Molecular Weight270.69 g/mol
Exact Mass270.01
IUPAC Name[(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2CCl)N1OS(=O)(=O)O
InChIInChI=1S/C7H11ClN2O5S/c8-3-5-1-2-6-4-9(5)7(11)10(6)15-16(12,13)14/h5-6H,1-4H2,(H,12,13,14)/t5-,6+/m0/s1
InChIKeySXTMTIRWXRQEEK-NTSWFWBYSA-N
XLogP0.23
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.69
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 151925965) is [(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C1N2C[C@@H](CC[C@H]2CCl)N1OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is SXTMTIRWXRQEEK-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H11ClN2O5S/c8-3-5-1-2-6-4-9(5)7(11)10(6)15-16(12,13)14/h5-6H,1-4H2,(H,12,13,14)/t5-,6+/m0/s1.
What are the key properties of [(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 270.69 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 151925965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).